2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 223055
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N2O6/c1-13-22-16-8-6-5-7-15(16)20(24)23(13)9-10-29-21(25)14-11-17(26-2)19(28-4)18(12-14)27-3/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: PBQSJPFRQGGODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164278965
• PubChem CID: 30339014

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3265617
• LogD (pH = 7.4): 2.329266
• Log P: 2.3293006
• Molar Refractivity: 107.7905 cm^3
• Polarizability: 40.28914 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds